Dataset

MCRR

This MassBank record with Accession MSBNK-Eawag-EQ325051 contains the MS2 mass spectrum of MCRR with the InChIkey JIGDOBKZMULDHS-UUHBQKJESA-N.

Chemical Info

molecular Image
InChI InChI=1S/C49H75N13O12/c1-26(24-27(2)37(74-8)25-32-14-10-9-11-15-32)18-19-33-28(3)40(64)60-36(46(70)71)20-21-38(63)62(7)31(6)43(67)56-30(5)42(66)59-35(17-13-23-55-49(52)53)45(69)61-39(47(72)73)29(4)41(65)58-34(44(68)57-33)16-12-22-54-48(50)51/h9-11,14-15,18-19,24,27-30,33-37,39H,6,12-13,16-17,20-23,25H2,1-5,7-8H3,(H,56,67)(H,57,68)(H,58,65)(H,59,66)(H,60,64)(H,61,69)(H,70,71)(H,72,73)(H4,50,51,54)(H4,52,53,55)/b19-18+,26-24+/t27-,28-,29-,30+,33-,34-,35-,36+,37-,39+/m0/s1
SMILES CO[C@@H](Cc1ccccc1)[C@@H](C)\C=C(C)\C=C\[C@@H]2NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](C)NC(=O)C(=C)N(C)C(=O)CC[C@@H](NC(=O)[C@H]2C)C(O)=O)C(O)=O
InChI Key JIGDOBKZMULDHS-UUHBQKJESA-N
Molecular Formula C49H75N13O12
Exact Mass 1037.566 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ325051
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T14:17:39.345100
MetadataModified 2025-02-09T10:07:17.107372
MetadataPublished 2020-02-03
Related Molecule
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
SCHEMBL12105241 SureChEMBL
CZ021GH33H FDA SRS
26750032 eMolecules
70003746 NMRShiftDB
PD019131 ProbesDrugs
111755-37-4 ACToR
6438357 PubChem
133296 ChEBI
MTBLC133296 Metabolights
J401.235F Nikkaji
DTXSID40880085 EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.